2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole

C10H6ClF3N2OS — CID 21215133

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESFC(F)(F)c1nnc(SCc2ccc(Cl)cc2)o1
InChIInChI=1S/C10H6ClF3N2OS/c11-7-3-1-6(2-4-7)5-18-9-16-15-8(17-9)10(12,13)14/h1-4H,5H2
InChIKeyPFSMYJZGRMSNSK-UHFFFAOYSA-N
MW294.69 g/mol
LogP4.03
Rot. Bonds3

About 2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole

2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 21215133) has the molecular formula C10H6ClF3N2OS and a molecular weight of 294.69 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID21215133
Molecular FormulaC10H6ClF3N2OS
Molecular Weight294.69 g/mol
Exact Mass293.98
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESFC(F)(F)c1nnc(SCc2ccc(Cl)cc2)o1
InChIInChI=1S/C10H6ClF3N2OS/c11-7-3-1-6(2-4-7)5-18-9-16-15-8(17-9)10(12,13)14/h1-4H,5H2
InChIKeyPFSMYJZGRMSNSK-UHFFFAOYSA-N
XLogP4.03
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-{5-[(4-Chlorobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}ethanamine
CID 938131
2-[(2,4-Dichlorobenzyl)sulfanyl]-5-methyl-1,3,4-oxadiazole
CID 1080103
2-[(2-Fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 4191710
2-[(2-Chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 21215195
2-[(4-Methylphenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 21215196
2-[(4-Fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 21215197
2-(((2-Chlorophenyl)methyl)thio)-5-propyl-1,3,4-oxadiazole
CID 189983
2-[(4-Chlorophenyl)methylsulfanyl]-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 141463333
2-Benzylsulfanyl-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 21215153
2-[(2-Chlorobenzyl)thio]-5-methyl-1,3,4-oxadiazole
CID 21215159
2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
CID 47132217
2-[(2-Chloro-4-fluorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
CID 52542751

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 21215133) is 2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is FC(F)(F)c1nnc(SCc2ccc(Cl)cc2)o1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is PFSMYJZGRMSNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3N2OS/c11-7-3-1-6(2-4-7)5-18-9-16-15-8(17-9)10(12,13)14/h1-4H,5H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 294.69 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 21215133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).